CID 3395

Flurbiprofen axetil

Structural Information

Molecular Formula
C19H19FO4
SMILES
CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OC(C)OC(=O)C
InChI
InChI=1S/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3
InChIKey
ALIVXCSEERJYHU-UHFFFAOYSA-N
Compound name
1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

14
References

1132
Patents

330.12674 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.134016 175.9
[M+Na]+ 353.115958 181.5
[M-H]- 329.119464 181.0
[M+NH4]+ 348.160563 189.3
[M+K]+ 369.089898 179.4
[M+H-H2O]+ 313.124000 166.9
[M+HCOO]- 375.124941 194.7
[M+CH3COO]- 389.140591 210.7
[M+Na-2H]- 351.101406 174.5
[M]+ 330.12619142 178.1
[M]- 330.12728858 178.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe